439574
-OEChem-09032120303D
16 16 0 1 0 0 0 0 0999 V2000
0.9811 -0.9802 0.7555 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7266 1.5022 0.9030 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2661 -0.2088 -0.5639 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1226 0.2136 -0.9237 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1128 0.8855 -0.2254 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8655 -0.3775 -0.5898 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2395 0.3193 0.1871 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3722 -1.3541 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0656 1.6133 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5664 -0.7159 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 0.9276 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9607 -1.3053 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3958 -2.3883 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6319 1.7440 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6683 -1.0823 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5964 0.0623 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 5 1 0 0 0 0
2 14 1 0 0 0 0
3 6 1 0 0 0 0
3 15 1 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
439574
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
14 0.4
15 0.4
16 0.4
2 -0.68
3 -0.68
4 -0.68
5 0.28
6 0.28
7 0.56
8 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
5 1 5 6 7 8 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
8
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
0006B51600000001
> <PUBCHEM_MMFF94_ENERGY>
18.016
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.649
> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 12506748756624704928
18185500 45 18192694670918482035
21040471 1 18114729542580438143
29004967 10 17559678527990417766
5943 1 12486447880672065416
> <PUBCHEM_SHAPE_MULTIPOLES>
141.16
2.08
1.32
0.92
0.01
0.02
0.01
-0.01
-0.64
0.15
0.39
-0.07
-0.08
-0.18
> <PUBCHEM_SHAPE_SELFOVERLAP>
280.554
> <PUBCHEM_SHAPE_VOLUME>
84.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$